(2R)-3-(2,6-dimethylphenyl)-2-ethoxypropanoic acid

C13H18O3 — CID 100528176

IUPAC(2R)-3-(2,6-dimethylphenyl)-2-ethoxypropanoic acid
SMILESCCO[C@H](Cc1c(C)cccc1C)C(=O)O
InChIInChI=1S/C13H18O3/c1-4-16-12(13(14)15)8-11-9(2)6-5-7-10(11)3/h5-7,12H,4,8H2,1-3H3,(H,14,15)/t12-/m1/s1
InChIKeyGCIMFQJLXRSVAK-GFCCVEGCSA-N
MW222.28 g/mol
LogP2.34
Rot. Bonds5

About (2R)-3-(2,6-dimethylphenyl)-2-ethoxypropanoic acid

(2R)-3-(2,6-dimethylphenyl)-2-ethoxypropanoic acid (PubChem CID 100528176) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (2R)-3-(2,6-dimethylphenyl)-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-(2,6-dimethylphenyl)-2-ethoxypropanoic acid
PubChem CID100528176
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(2R)-3-(2,6-dimethylphenyl)-2-ethoxypropanoic acid
SMILESCCO[C@H](Cc1c(C)cccc1C)C(=O)O
InChIInChI=1S/C13H18O3/c1-4-16-12(13(14)15)8-11-9(2)6-5-7-10(11)3/h5-7,12H,4,8H2,1-3H3,(H,14,15)/t12-/m1/s1
InChIKeyGCIMFQJLXRSVAK-GFCCVEGCSA-N
XLogP2.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-butoxy-3-(2,6-dimethylphenyl)propanoic acid
CID 133245185
2-ethoxy-3-phenylpropanoic acid
CID 54403311
2-ethoxy-3-(3-methylphenyl)propanoic acid
CID 84722685
(2S)-2-(3,4-dimethylphenoxy)-3-(2,6-dimethylphenyl)propanoic acid
CID 100528037
(2R)-3-(2,6-dimethylphenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100528002
(2S)-3-(2,6-dimethylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100527919
(2R)-3-(2,6-dimethylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100528023
(2S)-2-(2-chlorophenoxy)-3-(2,6-dimethylphenyl)propanoic acid
CID 100527792
3-(2,6-dimethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
CID 133150505
3-(3-chlorophenyl)-2-ethoxypropanoic acid
CID 84726077
3-(3,5-dimethylphenyl)-2-ethoxypropanoic acid
CID 133237900
(2R)-2-amino-3-(2,6-dimethylphenyl)propanoic acid;hydrochloride
CID 154728811

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2,6-dimethylphenyl)-2-ethoxypropanoic acid?
The IUPAC name of (2R)-3-(2,6-dimethylphenyl)-2-ethoxypropanoic acid (CID 100528176) is (2R)-3-(2,6-dimethylphenyl)-2-ethoxypropanoic acid.
What is the SMILES notation for (2R)-3-(2,6-dimethylphenyl)-2-ethoxypropanoic acid?
The canonical SMILES for (2R)-3-(2,6-dimethylphenyl)-2-ethoxypropanoic acid is CCO[C@H](Cc1c(C)cccc1C)C(=O)O.
What is the InChIKey of (2R)-3-(2,6-dimethylphenyl)-2-ethoxypropanoic acid?
The InChIKey is GCIMFQJLXRSVAK-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-16-12(13(14)15)8-11-9(2)6-5-7-10(11)3/h5-7,12H,4,8H2,1-3H3,(H,14,15)/t12-/m1/s1.
What are the key properties of (2R)-3-(2,6-dimethylphenyl)-2-ethoxypropanoic acid?
(2R)-3-(2,6-dimethylphenyl)-2-ethoxypropanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2,6-dimethylphenyl)-2-ethoxypropanoic acid is sourced from PubChem (CID 100528176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).